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Compounds
ALA2268762

(1S,2S)-2-(4-((2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

ID: ALA2268762

Chembl Id: CHEMBL2268762

PubChem CID: 10962720

Max Phase: Preclinical

Molecular Formula: C30H36O10

Molecular Weight: 556.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O

Standard InChI: InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1

Standard InChI Key: MWGNJVCCJCKLGJ-MMYMTLEZSA-N

Alternative Forms

Parent:

ALA2268762
(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]propane-1,3-diol

Associated Targets(non-human)

Allium cepa (293 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Solanum lycopersicum (493 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lactuca sativa (1092 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 556.61	Molecular Weight (Monoisotopic): 556.2308	AlogP: 3.14	#Rotatable Bonds: 12
Polar Surface Area: 147.30	Molecular Species: NEUTRAL	HBA: 10	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.75	CX Basic pKa:	CX LogP: 2.45	CX LogD: 2.45
Aromatic Rings: 3	Heavy Atoms: 40	QED Weighted: 0.23	Np Likeness Score: 1.44

References

1. Cutillo F, D'Abrosca B, DellaGreca M, Fiorentino A, Zarrelli A.. (2003) Lignans and neolignans from Brassica fruticulosa: effects on seed germination and plant growth., 51 (21): [PMID:14518939] [10.1021/jf034644c]

Source

Source(1):

Scientific Literature